6-ethyl-N-[2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide;hydrochloride

C27H30ClN3O3S — CID 140809689

IUPAC6-ethyl-N-[2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide;hydrochloride
SMILESCCn1c(C(=O)Nc2ccccc2COc2ccc(OC3CCNCC3)cc2)cc2ccsc21.Cl
InChIInChI=1S/C27H29N3O3S.ClH/c1-2-30-25(17-19-13-16-34-27(19)30)26(31)29-24-6-4-3-5-20(24)18-32-21-7-9-22(10-8-21)33-23-11-14-28-15-12-23;/h3-10,13,16-17,23,28H,2,11-12,14-15,18H2,1H3,(H,29,31);1H
InChIKeyNLPHTZRKEDIGEX-UHFFFAOYSA-N
MW512.08 g/mol
LogP6.11
Rot. Bonds8

About 6-ethyl-N-[2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide;hydrochloride

6-ethyl-N-[2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide;hydrochloride (PubChem CID 140809689) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is 6-ethyl-N-[2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-ethyl-N-[2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide;hydrochloride
PubChem CID140809689
Molecular FormulaC27H30ClN3O3S
Molecular Weight512.08 g/mol
Exact Mass511.17
IUPAC Name6-ethyl-N-[2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide;hydrochloride
SMILESCCn1c(C(=O)Nc2ccccc2COc2ccc(OC3CCNCC3)cc2)cc2ccsc21.Cl
InChIInChI=1S/C27H29N3O3S.ClH/c1-2-30-25(17-19-13-16-34-27(19)30)26(31)29-24-6-4-3-5-20(24)18-32-21-7-9-22(10-8-21)33-23-11-14-28-15-12-23;/h3-10,13,16-17,23,28H,2,11-12,14-15,18H2,1H3,(H,29,31);1H
InChIKeyNLPHTZRKEDIGEX-UHFFFAOYSA-N
XLogP6.11
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.08
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-[2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide;hydrochloride?
The IUPAC name of 6-ethyl-N-[2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide;hydrochloride (CID 140809689) is 6-ethyl-N-[2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide;hydrochloride.
What is the SMILES notation for 6-ethyl-N-[2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide;hydrochloride?
The canonical SMILES for 6-ethyl-N-[2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide;hydrochloride is CCn1c(C(=O)Nc2ccccc2COc2ccc(OC3CCNCC3)cc2)cc2ccsc21.Cl.
What is the InChIKey of 6-ethyl-N-[2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide;hydrochloride?
The InChIKey is NLPHTZRKEDIGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S.ClH/c1-2-30-25(17-19-13-16-34-27(19)30)26(31)29-24-6-4-3-5-20(24)18-32-21-7-9-22(10-8-21)33-23-11-14-28-15-12-23;/h3-10,13,16-17,23,28H,2,11-12,14-15,18H2,1H3,(H,29,31);1H.
What are the key properties of 6-ethyl-N-[2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide;hydrochloride?
6-ethyl-N-[2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide;hydrochloride has a molecular weight of 512.08 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-[2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide;hydrochloride is sourced from PubChem (CID 140809689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).